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Application of a novel ranking approach in QSPR-QSAR

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In this study we present a simple algorithm based on the Partial Order Ranking (POR) technique which allows to rank a series of compounds according to their molecular descriptor values. A training set composed of 82 normal boiling points for structurally diverse organic compounds is analyzed by considering a pool of 1202 molecular descriptors obtained from the Dragon 5 software and two “flexible” type of variables. The predictive performance of the proposed approach is assessed by means of a test set of 82 “unknown” structurally related molecules.

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Authors and Affiliations

  1. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), División Química Teórica, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diag. 113 y 64, Suc. 4, C.C. 16, 1900, La Plata, Argentina

    Pablo R. Duchowicz, Eduardo A. Castro & Francisco M. Fernández

Authors
  1. Pablo R. Duchowicz
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  2. Eduardo A. Castro
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  3. Francisco M. Fernández
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Correspondence to Pablo R. Duchowicz.

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Duchowicz, P.R., Castro, E.A. & Fernández, F.M. Application of a novel ranking approach in QSPR-QSAR. J Math Chem 43, 620–636 (2008). https://doi.org/10.1007/s10910-006-9214-6

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  • DOI: https://doi.org/10.1007/s10910-006-9214-6

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